ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-1-E	Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic	Eukaryotes	6400	0.35	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.35	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	5.06	-28.1	1	4	1	46	282.319	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	6.85	-11.71	0	4	0	43	281.311	1	↓ MOL2 SDF SMILES Flexibase

20148984

Analogs

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Popular Name: PP121 PP121

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
BCR-1-E	Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	260	0.38	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.39	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.47	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.47	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.42	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	52	0.42	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.34	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	150	0.40	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.35	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.42	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	14	0.46	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.43	Binding ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 4), Other	Other	0	0.00	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	8.08	-10.14	3	7	0	98	319.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.38	-34.95	4	7	1	100	320.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4	-34.3	4	7	1	100	320.38	2	↓ MOL2 SDF SMILES Flexibase

53227598

Analogs

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Vendors

Chembo Pharma
- KB-274248

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Mid Mid (pH 6-8)	5.66	12.96	-51.27	2	8	1	79	583.734	6	↓ MOL2 SDF SMILES Flexibase

64479803

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4900	0.39	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	7400	0.38	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	4000	0.40	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	880	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	3.42	-9.5	3	7	0	99	255.237	1	↓ MOL2 SDF SMILES Flexibase

8581881

Analogs

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Vendors

Chembo Pharma
- KB-265701
Sphinx Make-on-demand
- PPP-1-0275

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8600	0.44	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	4.76	-7.8	3	5	0	80	211.228	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.30	4.79	-11.82	3	5	0	80	211.228	1	↓ MOL2 SDF SMILES Flexibase

8581906

Analogs

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Popular Name: PP487 PP487

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Vendors

Chembo Pharma
- KB-80077

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.51	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.42	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.44	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	72	0.48	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	240	0.44	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	27	0.50	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	55	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	5.36	-8.75	3	6	0	90	348.204	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.12	-43.42	2	6	-1	93	347.196	2	↓ MOL2 SDF SMILES Flexibase

36056301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PP242 PP242

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Vendors

And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.39	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4400	0.33	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.33	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.49	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	408	0.39	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2200	0.34	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.43	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1300	0.36	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.39	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.11	-9.67	4	7	106	308.345	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.19	6.1	-14.78	6	7	108	310.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.6	-10.5	5	7	107	309.353	1	↓ MOL2 SDF SMILES Flexibase

64521265

Analogs

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Popular Name: PP30 PP30

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Vendors

Chembo Pharma
- KB-80076

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.28	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	579	0.32	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2910	0.29	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.29	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5700	0.27	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5800	0.27	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	680	0.32	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	990	0.31	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	339	0.34	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.28	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1680	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	7.35	-20.22	3	8	0	111	381.465	4	↓ MOL2 SDF SMILES Flexibase

64527573

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	7.68	-8.03	3	6	0	90	303.325	3	↓ MOL2 SDF SMILES Flexibase

64539506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Torin 1 Torin 1

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.16	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.27	Binding ≤ 10μM
P3C2A-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	176	0.21	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	549	0.19	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	564	0.19	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6680	0.16	Binding ≤ 10μM
PK3C3-1-E	Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	533	0.20	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	250	0.21	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	564	0.19	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	171	0.21	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.83	15.43	-21.37	0	7	0	71	607.636	5	↓ MOL2 SDF SMILES Flexibase

64744203

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0316630
Chembo Pharma
- KB-79174

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.39	Binding ≤ 10μM
PK3C3-1-E	Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	0.34	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.39	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.37	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	47	0.33	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	6.65	-50.42	1	7	-1	103	475.934	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	6.66	-19.89	2	7	0	101	476.942	5	↓ MOL2 SDF SMILES Flexibase

4262465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Wortmannin, 98% Wortmannin, 98%

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Vendors

Acros Organics
- 32859

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	7.43	-14.71	0	8	0	109	428.437	4	↓ MOL2 SDF SMILES Flexibase

53303

Analogs

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Popular Name: DNC004765 DNC004765

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8810	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.75	-10.06	0	3	0	33	229.279	1	↓ MOL2 SDF SMILES Flexibase

71318831

Analogs

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Popular Name: TORIN 2 TORIN 2

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
P3C2A-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.33	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.33	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	18	0.34	Binding ≤ 10μM
PK3C3-1-E	Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.35	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.34	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	9.49	-15.63	2	5	0	74	432.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	10.02	-48.2	3	5	1	75	433.413	3	↓ MOL2 SDF SMILES Flexibase

68244543

Analogs

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Popular Name: VE-821 VE-821

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ATR-1-E	Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic	Eukaryotes	26	0.41	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	3.19	-15.73	3	7	0	115	368.418	4	↓ MOL2 SDF SMILES Flexibase

13143019

Analogs

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Popular Name: DNC004776 DNC004776

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1920	0.38	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	8.82	-11.59	0	3	0	43	273.291	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	9.29	-47.63	1	3	1	44	274.299	1	↓ MOL2 SDF SMILES Flexibase

1702791

Analogs

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Popular Name: DNC004777 DNC004777

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Vendors

Labotest
- LT00117892
TimTec
- ST50991317

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	4.37	-13.54	0	5	0	47	231.255	1	↓ MOL2 SDF SMILES Flexibase

13608047

Analogs

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Popular Name: DNC004793 DNC004793

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	5300	0.35	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	280	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6.84	-11.8	0	5	0	47	281.315	1	↓ MOL2 SDF SMILES Flexibase

3938693

Analogs

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Popular Name: NU 7441 NU 7441

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-1-E	Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic	Eukaryotes	1700	0.27	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.25	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.86	-2.34	-13.75	0	4	0	42	413.498	2	↓ MOL2 SDF SMILES Flexibase

3817388

Analogs

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Popular Name: KU55933 KU55933

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Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ATM-1-E	Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM
MTOR-1-E	Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic	Eukaryotes	9300	0.26	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.27	-3.12	-13.35	0	4	0	42	395.505	2	↓ MOL2 SDF SMILES Flexibase

38933

Analogs

57645
1131654
6582528
39119560

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Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	786	0.41	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1320	0.39	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	70	0.48	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4980	0.35	Binding ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.48	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.55	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.55	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	10.59	-10.57	0	2	0	30	272.303	1	↓ MOL2 SDF SMILES Flexibase

1492320

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	-2.46	-10.09	0	3	0	29	307.802	2	↓ MOL2 SDF SMILES Flexibase

13608106

Analogs

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Popular Name: DNC004766 DNC004766

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5350	0.41	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	6.01	-9.29	0	4	0	43	245.278	1	↓ MOL2 SDF SMILES Flexibase

312514

Analogs

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Popular Name: DNC004764 DNC004764

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4820	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	6.32	-10.49	0	4	0	43	231.251	1	↓ MOL2 SDF SMILES Flexibase

14559870

Analogs

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Vendors

Tractus
- TRA0044097

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	440	0.42	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM
E2AK2-1-E	Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
GSK3B-4-E	Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic	Eukaryotes	500	0.42	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	10000	0.33	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	1000	0.40	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	5.93	-10.93	2	6	0	83	276.255	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.42	-44.52	3	6	1	84	277.263	0	↓ MOL2 SDF SMILES Flexibase

1619592

Analogs

3995884

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Popular Name: Wortmannin Wortmannin

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	40	0.33	Binding ≤ 10μM
MYLK-1-E	Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.24	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
P85B-2-E	PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.37	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.37	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.37	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.36	Binding ≤ 10μM
PK3CG-3-E	PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	89	0.32	Binding ≤ 10μM
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.33	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.31	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.23	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	98	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	8.68	-13.81	0	8	0	109	428.437	4	↓ MOL2 SDF SMILES Flexibase

35052131

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0059086

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	5.09	-9.09	1	4	0	50	283.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.87	-51.24	0	4	-1	53	282.319	3	↓ MOL2 SDF SMILES Flexibase

16052714

Analogs

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Popular Name: GDC-0941 GDC-0941

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Vendors

Active BioPharma
- 2751
- 391
AK Scientific

And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	46	0.29	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	570	0.25	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	2850	0.22	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	670	0.25	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	33	0.30	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	75	0.28	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1230	0.24	Binding ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	720	0.25	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	390	0.26	Functional ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	140	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.07	-19.39	1	10	0	108	513.649	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.29	-60.13	2	10	1	109	514.657	5	↓ MOL2 SDF SMILES Flexibase

37858693

Analogs

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Popular Name: LY294002 LY294002

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Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	8100	0.31	Binding ≤ 10μM
MTOR-1-E	Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.32	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.37	Binding ≤ 10μM
PIM3-1-E	Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.37	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	7260	0.31	Binding ≤ 10μM
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.34	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.32	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	8400	0.31	Functional ≤ 10μM
Z80156-12-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other	Other	9940	0.30	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	10000	0.30	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	1650	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	8400	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.05	6.42	-28.01	1	4	1	46	308.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.27	-99.28	7	7	2	113	408.481	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.22	-10.99	0	4	0	43	307.349	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PRKDC_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PRKDC\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PRKDC_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "PRKDC_HUMAN"        

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